[CP2K:3307] Testing Saddle Point on FES

marcella Iannuzzi marc... at pci.uzh.ch
Mon Jun 20 09:22:33 CEST 2011


Dear Janos,

this feature is not available in cp2k yet.
regards
Marcella

On 20 Jun 2011, at 01:04, Janos... at googlemail.com wrote:

> Dear group,
>
> I'm searching a method, to check a saddle point on the FES. I have
> information of the saddle point of the FES of some chemical reaction
> based on metadynamics (BOMD, with 2-3 extended Lagrange scheme
> colvars). I would like to make commitment analysis, that is testing,
> whether some sample geometries with the saddle points colvar values,
> with some random velocities, do lead to the the two basins with
> approximately the same probability, or not.
>
> I was told, that in some programs,(as CPMD) there is a feature for
> this, which stops the trajectories if they reach predefined colvar
> regions, and starts again from the saddle point, with new velocities.
>
> Is there a feature like this in CP2K or is there anybody who made such
> calculations, and know any more simple solution, than writing a script
> which touches EXIT in case ... etc?
>
> Thank you in advance,
>
> Janos
>
>
>
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